[CPMD-list] error while calculating the dipole moment

[huawj]

Dear CPMDers£¬

I'm now doing a CP MD for a system of 31 H2O and 1 HCl molecules at 300K. 
It runs quite well for a few picoseconds. When I remember to calculate the 
dipole moment, so I add the following keywords in the input file and then restart.
  DIPOLE DYNAMICS WANNIER
  DIPOLE DYNAMICS SAMPLE
    20 

   But the  TOTAL INTEGRATED ELECTRONIC DENSITY in the output file becomes zero, 
and the EKINEC also becomes zero, 
---------------------------------------------------------------------------------------
  TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                         0.000000
    IN R-SPACE =                                         0.000000

 (K+E1+L+N+X)           TOTAL ENERGY =         -243.35707846 A.U.
 (K)                  KINETIC ENERGY =            0.00000000 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =         -243.35707846 A.U.
 (S)                           ESELF =          408.25093361 A.U.
 (R)                             ESR =            8.15805762 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =            0.00000000 A.U.
         GRADIENT CORRECTION ENERGY =             0.00000000 A.U.
 
       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS    TCPU
     82001  0.00000   472.9    -243.35708    -242.51657    -242.51657   0.345E+02   14.87
     82002  0.00000  2124.3    -244.10715    -242.51947    -242.51947   0.345E+02    9.70
     82003  0.00000  5305.3    -245.56679    -242.52490    -242.52490   0.346E+02    9.65
     82004  0.00000  9665.9    -247.63808    -242.53218    -242.53218   0.346E+02    9.63
     82005  0.00000 14567.1    -250.17680    -242.54056    -242.54056   0.347E+02    9.69
     82006  0.00000 19123.5    -253.00362    -242.54942    -242.54942   0.348E+02    9.67
------------------------------------------------------------------------------------------
finally the program stops with

  "PROGRAM STOPS IN SUBROUTINE DETERM| ILLEGAL RESULTS [PROC=   1]"

   Would you please help me to fix it ? The input and output files are also attached. 
And the version of CPMD used is 3.11.1. I run it on the IBM eServer platform, 
with  Intel(R) Fortran Compiler for Intel(R) EM64T-based applications
(Version 9.1  ,Build 20060707 ,Package ID: l_fc_c_9.1.036).

   Dr. Axel Kohlmeyer once suggested that ddipo.F is one of the files that get 
easily miscompiled by some compilers, so ddipo.F and wrener.F are preprocessored 
with cpp and then compiled with -O0 option.

Thanks in advance. 				

Sincerely yours,

Weijie Hua
Institute of Theoretical and Computational Chemistry,
Key Laboratory of Mesoscopic Chemistry,
School of Chemistry and Chemical Engineering,
Nanjing University,Nanjing 210093,
P.R.China
Email:huawj at itcc.nju.edu.cn
2006-10-20
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